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2-Phenylethyl 4-[3-(6-Methylpyridin-2-yl)prop-2-yn-1-ylidene]-piperidine-1-carboxylate

ID: ALA4539036

Chembl Id: CHEMBL4539036

PubChem CID: 155549638

Max Phase: Preclinical

Molecular Formula: C23H24N2O2

Molecular Weight: 360.46

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1

Standard InChI:  InChI=1S/C23H24N2O2/c1-19-7-5-11-22(24-19)12-6-10-21-13-16-25(17-14-21)23(26)27-18-15-20-8-3-2-4-9-20/h2-5,7-11H,13-18H2,1H3

Standard InChI Key:  SBRRGTBDKMGSKA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4539036

    ---

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Grm1 Metabotropic glutamate receptor 1 (1186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 360.46Molecular Weight (Monoisotopic): 360.1838AlogP: 4.14#Rotatable Bonds: 3
Polar Surface Area: 42.43Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.19CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.77Np Likeness Score: -0.62

References

1. Graziani D, Caligari S, Callegari E, De Toma C, Longhi M, Frigerio F, Dilernia R, Menegon S, Pinzi L, Pirona L, Tazzari V, Valsecchi AE, Vistoli G, Rastelli G, Riva C..  (2019)  Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5.,  62  (3): [PMID:30624919] [10.1021/acs.jmedchem.8b01226]

Source